3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid

C25H23ClN8O3 — CID 139487286

IUPAC3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid
SMILESO=C(O)CCc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)cc45)nn3)nc12
InChIInChI=1S/C25H23ClN8O3/c26-18-5-6-32-14-28-20(22(32)8-18)9-27-25(37)21-13-34(31-30-21)12-19-11-33-10-17(15-1-2-15)7-16(24(33)29-19)3-4-23(35)36/h5-8,10-11,13-15H,1-4,9,12H2,(H,27,37)(H,35,36)
InChIKeyBLDIVGDUJSDPMY-UHFFFAOYSA-N
MW518.97 g/mol
LogP3.10
Rot. Bonds9

About 3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid

3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid (PubChem CID 139487286) has the molecular formula C25H23ClN8O3 and a molecular weight of 518.97 g/mol. Its IUPAC name is 3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid
PubChem CID139487286
Molecular FormulaC25H23ClN8O3
Molecular Weight518.97 g/mol
Exact Mass518.16
IUPAC Name3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid
SMILESO=C(O)CCc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)cc45)nn3)nc12
InChIInChI=1S/C25H23ClN8O3/c26-18-5-6-32-14-28-20(22(32)8-18)9-27-25(37)21-13-34(31-30-21)12-19-11-33-10-17(15-1-2-15)7-16(24(33)29-19)3-4-23(35)36/h5-8,10-11,13-15H,1-4,9,12H2,(H,27,37)(H,35,36)
InChIKeyBLDIVGDUJSDPMY-UHFFFAOYSA-N
XLogP3.10
TPSA131.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid?
The IUPAC name of 3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid (CID 139487286) is 3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid?
The canonical SMILES for 3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid is O=C(O)CCc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)cc45)nn3)nc12.
What is the InChIKey of 3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid?
The InChIKey is BLDIVGDUJSDPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O3/c26-18-5-6-32-14-28-20(22(32)8-18)9-27-25(37)21-13-34(31-30-21)12-19-11-33-10-17(15-1-2-15)7-16(24(33)29-19)3-4-23(35)36/h5-8,10-11,13-15H,1-4,9,12H2,(H,27,37)(H,35,36).
What are the key properties of 3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid?
3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid has a molecular weight of 518.97 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid is sourced from PubChem (CID 139487286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).